6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium

C28H20FN2O+ — CID 164849742

IUPAC6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C28H20FN2O/c1-17-7-10-21-22-11-12-23(29)26(20-9-8-18-5-3-4-6-19(18)15-20)28(22)32-27(21)25(17)24-13-14-30-16-31(24)2/h3-16H,1-2H3/q+1
InChIKeyUMVTVLGANBNMAF-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.74
Rot. Bonds2

About 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium

6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium (PubChem CID 164849742) has the molecular formula C28H20FN2O+ and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
PubChem CID164849742
Molecular FormulaC28H20FN2O+
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C28H20FN2O/c1-17-7-10-21-22-11-12-23(29)26(20-9-8-18-5-3-4-6-19(18)15-20)28(22)32-27(21)25(17)24-13-14-30-16-31(24)2/h3-16H,1-2H3/q+1
InChIKeyUMVTVLGANBNMAF-UHFFFAOYSA-N
XLogP6.74
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
7-[3-fluoro-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-4-yl]quinoline
CID 164849301
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 169282601
4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169283040
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 155610219
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440

Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The IUPAC name of 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium (CID 164849742) is 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium.
What is the SMILES notation for 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The canonical SMILES for 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)c(F)ccc32)c1-c1ccnc[n+]1C.
What is the InChIKey of 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
The InChIKey is UMVTVLGANBNMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN2O/c1-17-7-10-21-22-11-12-23(29)26(20-9-8-18-5-3-4-6-19(18)15-20)28(22)32-27(21)25(17)24-13-14-30-16-31(24)2/h3-16H,1-2H3/q+1.
What are the key properties of 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium?
6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium has a molecular weight of 419.48 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium is sourced from PubChem (CID 164849742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).